[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate

C106H138F2N12O21S2 — CID 161465817

About [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate (PubChem CID 161465817) has the molecular formula C106H138F2N12O21S2 and a molecular weight of 2018.46 g/mol. Its IUPAC name is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate.

Molecular Properties

• Compound Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate
• PubChem CID: 161465817
• Molecular Formula: C106H138F2N12O21S2
• Molecular Weight: 2018.46 g/mol
• Exact Mass: 2016.95
• IUPAC Name: [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate
• SMILES: CCN(C)CC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)c(C(=O)CCc2cn(Cn3cc(CCC(=O)c4cc(S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN5CCOCC5)Cc5ccccc5)ccc4F)nn3)nn2)c1
• InChI: InChI=1S/C106H138F2N12O21S2/c1-13-117(12)64-83(121)56-77(36-34-73-26-18-14-19-27-73)101(129)109-91(50-69(2)3)97(125)58-79(54-75-30-22-16-23-31-75)103(131)111-93(52-71(6)7)99(127)105(10,133)66-140-142(135,136)85-40-42-89(107)87(60-85)95(123)44-38-81-62-119(115-113-81)68-120-63-82(114-116-120)39-45-96(124)88-61-86(41-43-90(88)108)143(137,138)141-67-106(11,134)100(128)94(53-72(8)9)112-104(132)80(55-76-32-24-17-25-33-76)59-98(126)92(51-70(4)5)110-102(130)78(37-35-74-28-20-15-21-29-74)57-84(122)65-118-46-48-139-49-47-118/h14-33,40-43,60-63,69-72,77-80,91-94,133-134H,13,34-39,44-59,64-68H2,1-12H3,(H,109,129)(H,110,130)(H,111,131)(H,112,132)/t77-,78-,79-,80-,91+,92+,93+,94+,105?,106?/m1/s1
• InChIKey: WCKMWSHXCIFADR-MABCWKBPSA-N
• XLogP: 10.80
• TPSA: 457.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 63
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2018.46
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate?

The IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate (CID 161465817) is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate.

What is the SMILES notation for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate?

The canonical SMILES for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate is CCN(C)CC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(O)COS(=O)(=O)c1ccc(F)c(C(=O)CCc2cn(Cn3cc(CCC(=O)c4cc(S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN5CCOCC5)Cc5ccccc5)ccc4F)nn3)nn2)c1.

What is the InChIKey of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate?

The InChIKey is WCKMWSHXCIFADR-MABCWKBPSA-N. The full InChI is InChI=1S/C106H138F2N12O21S2/c1-13-117(12)64-83(121)56-77(36-34-73-26-18-14-19-27-73)101(129)109-91(50-69(2)3)97(125)58-79(54-75-30-22-16-23-31-75)103(131)111-93(52-71(6)7)99(127)105(10,133)66-140-142(135,136)85-40-42-89(107)87(60-85)95(123)44-38-81-62-119(115-113-81)68-120-63-82(114-116-120)39-45-96(124)88-61-86(41-43-90(88)108)143(137,138)141-67-106(11,134)100(128)94(53-72(8)9)112-104(132)80(55-76-32-24-17-25-33-76)59-98(126)92(51-70(4)5)110-102(130)78(37-35-74-28-20-15-21-29-74)57-84(122)65-118-46-48-139-49-47-118/h14-33,40-43,60-63,69-72,77-80,91-94,133-134H,13,34-39,44-59,64-68H2,1-12H3,(H,109,129)(H,110,130)(H,111,131)(H,112,132)/t77-,78-,79-,80-,91+,92+,93+,94+,105?,106?/m1/s1.

What are the key properties of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate?

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate has a molecular weight of 2018.46 g/mol, XLogP of 10.80, 63 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate is sourced from PubChem (CID 161465817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).